Natural Product: NPC472667

Natural Product ID:  NPC472667
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C28H36O11
Standard InCHIKey:  FERCDEWAQLVSBE-LELWZTHMSA-N
Standard InCHI:  InChI=1S/C28H36O11/c1-13-21(26(6)10-9-19(31)39-25(4,5)17(26)12-20(32)35-8)22(36-14(2)29)23(37-15(3)30)27(7)16(24(33)34)11-18-28(13,27)38-18/h9-10,16-18,21-23H,1,11-12H2,2-8H3,(H,33,34)/t16-,17-,18+,21+,22+,23-,26-,27+,28+/m0/s1
Canonical SMILES:  COC(=O)C[C@H]1C(C)(C)OC(=O)C=C[C@]1(C)[C@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2([C@]3(C1=C)O[C@@H]3C[C@H]2C(=O)O)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO9173 Munronia henryi Species Meliaceae Eukaryota Whole Plants Wenshan, Yunnan Province, China 2012-NOV PMID[25798528]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus Inhibition = 27.3 % 15568762
NPT660 Cell Line SW480 Homo sapiens IC50 > 10000 nM 24369840
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus Inhibition = 30.7 % 11277757
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 10000 nM PubChem BioAssay data set
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus Inhibition = 32.5 % 19223619
NPT83 Cell Line MCF7 Homo sapiens IC50 > 10000 nM 8864236
NPT116 Cell Line HL-60 Homo sapiens IC50 > 10000 nM DrugMatrix in vitro pharmacology data
NPT81 Cell Line A549 Homo sapiens IC50 > 10000 nM 7901341
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus Inhibition = 30.5 % 9644059

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC472667 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.973 High Similarity NPC143755
0.9381 High Similarity NPC4548
0.9369 High Similarity NPC470793
0.9298 High Similarity NPC310511
0.9076 High Similarity NPC470851
0.8992 High Similarity NPC470850
0.887 High Similarity NPC159928
0.8729 High Similarity NPC257017
0.8729 High Similarity NPC162009
0.8718 High Similarity NPC471126
0.8718 High Similarity NPC471128
0.8718 High Similarity NPC145182
0.8718 High Similarity NPC157252
0.8707 High Similarity NPC124676
0.8707 High Similarity NPC146280
0.8696 High Similarity NPC471127
0.8696 High Similarity NPC154363
0.8696 High Similarity NPC234858
0.8667 High Similarity NPC473635
0.8655 High Similarity NPC472399
0.8655 High Similarity NPC473802
0.8644 High Similarity NPC52839
0.8632 High Similarity NPC236918
0.8632 High Similarity NPC156745
0.8621 High Similarity NPC10721
0.8607 High Similarity NPC231529
0.8607 High Similarity NPC175186
0.8607 High Similarity NPC104382
0.8583 High Similarity NPC473709
0.8583 High Similarity NPC145238
0.8583 High Similarity NPC473919
0.8571 High Similarity NPC170538
0.8559 High Similarity NPC329080
0.8559 High Similarity NPC475885
0.8559 High Similarity NPC472759
0.8547 High Similarity NPC171905
0.8547 High Similarity NPC472397
0.8547 High Similarity NPC471125
0.8547 High Similarity NPC472758
0.8537 High Similarity NPC471170
0.8522 High Similarity NPC472757
0.8512 High Similarity NPC471939
0.8512 High Similarity NPC293112
0.85 High Similarity NPC473979
0.85 High Similarity NPC11895
0.8496 Intermediate Similarity NPC471934
0.8487 Intermediate Similarity NPC472401
0.8475 Intermediate Similarity NPC5292
0.8475 Intermediate Similarity NPC5989
0.8475 Intermediate Similarity NPC5991
0.8475 Intermediate Similarity NPC255081
0.8475 Intermediate Similarity NPC275696
0.8475 Intermediate Similarity NPC471108
0.8475 Intermediate Similarity NPC312536
0.8475 Intermediate Similarity NPC22628
0.8448 Intermediate Similarity NPC43213
0.8448 Intermediate Similarity NPC216665
0.8448 Intermediate Similarity NPC472400
0.8443 Intermediate Similarity NPC287423
0.8443 Intermediate Similarity NPC471940
0.8435 Intermediate Similarity NPC475391
0.843 Intermediate Similarity NPC172154
0.843 Intermediate Similarity NPC81736
0.8425 Intermediate Similarity NPC246209
0.8417 Intermediate Similarity NPC19464
0.8403 Intermediate Similarity NPC472004
0.8393 Intermediate Similarity NPC470979
0.8393 Intermediate Similarity NPC103088
0.8393 Intermediate Similarity NPC470980
0.8393 Intermediate Similarity NPC470975
0.839 Intermediate Similarity NPC475372
0.839 Intermediate Similarity NPC153440
0.839 Intermediate Similarity NPC470420
0.8376 Intermediate Similarity NPC190286
0.8374 Intermediate Similarity NPC236999
0.8362 Intermediate Similarity NPC474937
0.8361 Intermediate Similarity NPC470973
0.8348 Intermediate Similarity NPC474846
0.8348 Intermediate Similarity NPC260786
0.8348 Intermediate Similarity NPC174471
0.8348 Intermediate Similarity NPC469656
0.8348 Intermediate Similarity NPC469655
0.8348 Intermediate Similarity NPC96739
0.8348 Intermediate Similarity NPC474871
0.8347 Intermediate Similarity NPC469789
0.8333 Intermediate Similarity NPC469370
0.8333 Intermediate Similarity NPC273433
0.8319 Intermediate Similarity NPC469380
0.8319 Intermediate Similarity NPC470186
0.8319 Intermediate Similarity NPC475041
0.8306 Intermediate Similarity NPC475371
0.8305 Intermediate Similarity NPC469684
0.8305 Intermediate Similarity NPC156252
0.8291 Intermediate Similarity NPC474872
0.8291 Intermediate Similarity NPC238667
0.8291 Intermediate Similarity NPC178289
0.8288 Intermediate Similarity NPC470972
0.8279 Intermediate Similarity NPC469790
0.8276 Intermediate Similarity NPC215643
0.8276 Intermediate Similarity NPC471933
0.8276 Intermediate Similarity NPC265499
0.8276 Intermediate Similarity NPC17138
0.8276 Intermediate Similarity NPC101825
0.8276 Intermediate Similarity NPC221511
0.8276 Intermediate Similarity NPC89227
0.8276 Intermediate Similarity NPC170212
0.8276 Intermediate Similarity NPC151216
0.8264 Intermediate Similarity NPC269642
0.8264 Intermediate Similarity NPC23786
0.8264 Intermediate Similarity NPC222688
0.8264 Intermediate Similarity NPC470265
0.8261 Intermediate Similarity NPC472214
0.8261 Intermediate Similarity NPC253906
0.8261 Intermediate Similarity NPC472215
0.825 Intermediate Similarity NPC251226
0.825 Intermediate Similarity NPC79579
0.825 Intermediate Similarity NPC474585
0.825 Intermediate Similarity NPC19336
0.825 Intermediate Similarity NPC185876
0.824 Intermediate Similarity NPC473838
0.824 Intermediate Similarity NPC475389
0.8235 Intermediate Similarity NPC257457
0.8235 Intermediate Similarity NPC311554
0.8226 Intermediate Similarity NPC270109
0.822 Intermediate Similarity NPC298278
0.8217 Intermediate Similarity NPC476558
0.8205 Intermediate Similarity NPC317210
0.8205 Intermediate Similarity NPC962
0.8205 Intermediate Similarity NPC477126
0.8205 Intermediate Similarity NPC250109
0.8205 Intermediate Similarity NPC71889
0.8197 Intermediate Similarity NPC6193
0.8197 Intermediate Similarity NPC204812
0.8197 Intermediate Similarity NPC129992
0.819 Intermediate Similarity NPC470076
0.8182 Intermediate Similarity NPC159456
0.8182 Intermediate Similarity NPC46570
0.8182 Intermediate Similarity NPC4021
0.8182 Intermediate Similarity NPC67569
0.8175 Intermediate Similarity NPC475139
0.8175 Intermediate Similarity NPC180902
0.8175 Intermediate Similarity NPC471855
0.8167 Intermediate Similarity NPC473636
0.8167 Intermediate Similarity NPC77689
0.8167 Intermediate Similarity NPC180640
0.8167 Intermediate Similarity NPC475520
0.8167 Intermediate Similarity NPC305260
0.8167 Intermediate Similarity NPC473839
0.8167 Intermediate Similarity NPC211093
0.8167 Intermediate Similarity NPC270850
0.8167 Intermediate Similarity NPC473203
0.8158 Intermediate Similarity NPC180744
0.8151 Intermediate Similarity NPC473656
0.8151 Intermediate Similarity NPC474518
0.8151 Intermediate Similarity NPC134430
0.8151 Intermediate Similarity NPC475809
0.8142 Intermediate Similarity NPC474550
0.8142 Intermediate Similarity NPC473577
0.8142 Intermediate Similarity NPC475585
0.8136 Intermediate Similarity NPC73314
0.8136 Intermediate Similarity NPC90472
0.813 Intermediate Similarity NPC8369
0.813 Intermediate Similarity NPC241456
0.813 Intermediate Similarity NPC32868
0.813 Intermediate Similarity NPC8374
0.8125 Intermediate Similarity NPC162973
0.8115 Intermediate Similarity NPC107493
0.8099 Intermediate Similarity NPC145074
0.8099 Intermediate Similarity NPC41123
0.8099 Intermediate Similarity NPC475003
0.8099 Intermediate Similarity NPC474370
0.8099 Intermediate Similarity NPC268530
0.8099 Intermediate Similarity NPC154491
0.8099 Intermediate Similarity NPC114939
0.8087 Intermediate Similarity NPC94377
0.8083 Intermediate Similarity NPC472760
0.8083 Intermediate Similarity NPC284707
0.8083 Intermediate Similarity NPC473720
0.808 Intermediate Similarity NPC473620
0.808 Intermediate Similarity NPC476078
0.808 Intermediate Similarity NPC476091
0.807 Intermediate Similarity NPC475290
0.8067 Intermediate Similarity NPC49492
0.8067 Intermediate Similarity NPC471816
0.8067 Intermediate Similarity NPC148458
0.8067 Intermediate Similarity NPC138372
0.8067 Intermediate Similarity NPC196931
0.8067 Intermediate Similarity NPC106228
0.8067 Intermediate Similarity NPC266728
0.8067 Intermediate Similarity NPC176840
0.8067 Intermediate Similarity NPC470075
0.8067 Intermediate Similarity NPC477509
0.8065 Intermediate Similarity NPC222307
0.8053 Intermediate Similarity NPC474775
0.8051 Intermediate Similarity NPC471204
0.8049 Intermediate Similarity NPC469352
0.8049 Intermediate Similarity NPC469382
0.8047 Intermediate Similarity NPC475154
0.8047 Intermediate Similarity NPC471137
0.8047 Intermediate Similarity NPC473548

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC472667 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.7949 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7851 Intermediate Similarity NPD7115 Discovery
0.7815 Intermediate Similarity NPD8297 Approved
0.7778 Intermediate Similarity NPD7507 Approved
0.7759 Intermediate Similarity NPD6008 Approved
0.7734 Intermediate Similarity NPD7319 Approved
0.7731 Intermediate Similarity NPD6649 Approved
0.7731 Intermediate Similarity NPD6650 Approved
0.7719 Intermediate Similarity NPD5344 Discontinued
0.7712 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.7661 Intermediate Similarity NPD6319 Approved
0.7632 Intermediate Similarity NPD6648 Approved
0.7627 Intermediate Similarity NPD6899 Approved
0.7627 Intermediate Similarity NPD6881 Approved
0.7603 Intermediate Similarity NPD4632 Approved
0.7581 Intermediate Similarity NPD7516 Approved
0.7563 Intermediate Similarity NPD6373 Approved
0.7563 Intermediate Similarity NPD6372 Approved
0.7544 Intermediate Similarity NPD7638 Approved
0.7542 Intermediate Similarity NPD5697 Approved
0.7521 Intermediate Similarity NPD6053 Discontinued
0.7521 Intermediate Similarity NPD6882 Approved
0.75 Intermediate Similarity NPD7327 Approved
0.75 Intermediate Similarity NPD7290 Approved
0.75 Intermediate Similarity NPD6883 Approved
0.75 Intermediate Similarity NPD6371 Approved
0.75 Intermediate Similarity NPD7328 Approved
0.75 Intermediate Similarity NPD7102 Approved
0.748 Intermediate Similarity NPD7604 Phase 2
0.7478 Intermediate Similarity NPD7640 Approved
0.7478 Intermediate Similarity NPD7639 Approved
0.7458 Intermediate Similarity NPD6675 Approved
0.7458 Intermediate Similarity NPD7128 Approved
0.7458 Intermediate Similarity NPD6402 Approved
0.7458 Intermediate Similarity NPD5739 Approved
0.7438 Intermediate Similarity NPD6617 Approved
0.7438 Intermediate Similarity NPD6869 Approved
0.7438 Intermediate Similarity NPD6847 Approved
0.7438 Intermediate Similarity NPD8130 Phase 1
0.7422 Intermediate Similarity NPD7492 Approved
0.7419 Intermediate Similarity NPD6009 Approved
0.7417 Intermediate Similarity NPD6013 Approved
0.7417 Intermediate Similarity NPD6014 Approved
0.7417 Intermediate Similarity NPD6012 Approved
0.7395 Intermediate Similarity NPD7899 Clinical (unspecified phase)
0.7381 Intermediate Similarity NPD6054 Approved
0.7364 Intermediate Similarity NPD6616 Approved
0.7333 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD6011 Approved
0.7333 Intermediate Similarity NPD7320 Approved
0.7323 Intermediate Similarity NPD5983 Phase 2
0.7308 Intermediate Similarity NPD7078 Approved
0.7266 Intermediate Similarity NPD6370 Approved
0.7252 Intermediate Similarity NPD7736 Approved
0.725 Intermediate Similarity NPD5701 Approved
0.7232 Intermediate Similarity NPD6698 Approved
0.7232 Intermediate Similarity NPD46 Approved
0.7231 Intermediate Similarity NPD6336 Discontinued
0.7203 Intermediate Similarity NPD5211 Phase 2
0.719 Intermediate Similarity NPD6686 Approved
0.7188 Intermediate Similarity NPD8379 Approved
0.7188 Intermediate Similarity NPD6015 Approved
0.7188 Intermediate Similarity NPD8335 Approved
0.7188 Intermediate Similarity NPD7503 Approved
0.7188 Intermediate Similarity NPD8033 Approved
0.7188 Intermediate Similarity NPD6016 Approved
0.7188 Intermediate Similarity NPD8378 Approved
0.7188 Intermediate Similarity NPD8380 Approved
0.7188 Intermediate Similarity NPD8296 Approved
0.7179 Intermediate Similarity NPD5286 Approved
0.7179 Intermediate Similarity NPD4696 Approved
0.7179 Intermediate Similarity NPD5285 Approved
0.7132 Intermediate Similarity NPD5988 Approved
0.7109 Intermediate Similarity NPD8377 Approved
0.7109 Intermediate Similarity NPD6059 Approved
0.7109 Intermediate Similarity NPD8294 Approved
0.7094 Intermediate Similarity NPD4225 Approved
0.7083 Intermediate Similarity NPD5141 Approved
0.7073 Intermediate Similarity NPD4634 Approved
0.7059 Intermediate Similarity NPD5226 Approved
0.7059 Intermediate Similarity NPD5225 Approved
0.7059 Intermediate Similarity NPD4633 Approved
0.7059 Intermediate Similarity NPD5224 Approved
0.7045 Intermediate Similarity NPD8293 Discontinued
0.7031 Intermediate Similarity NPD7100 Approved
0.7031 Intermediate Similarity NPD7101 Approved
0.7016 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD4755 Approved
0.7 Intermediate Similarity NPD5174 Approved
0.7 Intermediate Similarity NPD5175 Approved
0.6991 Remote Similarity NPD1695 Approved
0.6975 Remote Similarity NPD1700 Approved
0.6975 Remote Similarity NPD5223 Approved
0.6963 Remote Similarity NPD7260 Phase 2
0.6957 Remote Similarity NPD6399 Phase 3
0.6953 Remote Similarity NPD6335 Approved
0.693 Remote Similarity NPD5785 Approved
0.693 Remote Similarity NPD7838 Discovery
0.6929 Remote Similarity NPD6274 Approved
0.6917 Remote Similarity NPD7632 Discontinued
0.6911 Remote Similarity NPD4730 Approved
0.6911 Remote Similarity NPD4729 Approved
0.6891 Remote Similarity NPD4700 Approved
0.6875 Remote Similarity NPD6317 Approved
0.687 Remote Similarity NPD6079 Approved
0.6864 Remote Similarity NPD6084 Phase 2
0.6864 Remote Similarity NPD6083 Phase 2
0.6838 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6838 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6838 Remote Similarity NPD5695 Phase 3
0.6829 Remote Similarity NPD6412 Phase 2
0.6822 Remote Similarity NPD6314 Approved
0.6822 Remote Similarity NPD6313 Approved
0.6807 Remote Similarity NPD5696 Approved
0.68 Remote Similarity NPD5251 Approved
0.68 Remote Similarity NPD5250 Approved
0.68 Remote Similarity NPD5249 Phase 3
0.68 Remote Similarity NPD5248 Approved
0.68 Remote Similarity NPD5247 Approved
0.6794 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6794 Remote Similarity NPD6921 Approved
0.6786 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6772 Remote Similarity NPD8133 Approved
0.6748 Remote Similarity NPD4767 Approved
0.6748 Remote Similarity NPD4768 Approved
0.6724 Remote Similarity NPD5284 Approved
0.6724 Remote Similarity NPD5281 Approved
0.6696 Remote Similarity NPD5328 Approved
0.6667 Remote Similarity NPD4202 Approved
0.6667 Remote Similarity NPD8517 Approved
0.6667 Remote Similarity NPD8513 Phase 3
0.6667 Remote Similarity NPD8515 Approved
0.6667 Remote Similarity NPD6908 Approved
0.6667 Remote Similarity NPD8516 Approved
0.6667 Remote Similarity NPD6909 Approved
0.664 Remote Similarity NPD5128 Approved
0.6639 Remote Similarity NPD5221 Approved
0.6639 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6639 Remote Similarity NPD5222 Approved
0.6637 Remote Similarity NPD1694 Approved
0.6618 Remote Similarity NPD6033 Approved
0.6614 Remote Similarity NPD5216 Approved
0.6614 Remote Similarity NPD5215 Approved
0.6614 Remote Similarity NPD5217 Approved
0.6585 Remote Similarity NPD4754 Approved
0.6583 Remote Similarity NPD5173 Approved
0.6583 Remote Similarity NPD7902 Approved
0.6581 Remote Similarity NPD7983 Approved
0.6581 Remote Similarity NPD8035 Phase 2
0.6581 Remote Similarity NPD8034 Phase 2
0.6581 Remote Similarity NPD7637 Suspended
0.6581 Remote Similarity NPD5693 Phase 1
0.6579 Remote Similarity NPD6684 Approved
0.6579 Remote Similarity NPD7334 Approved
0.6579 Remote Similarity NPD6409 Approved
0.6579 Remote Similarity NPD7146 Approved
0.6579 Remote Similarity NPD5330 Approved
0.6579 Remote Similarity NPD7521 Approved
0.6567 Remote Similarity NPD8328 Phase 3
0.6555 Remote Similarity NPD5210 Approved
0.6555 Remote Similarity NPD4629 Approved
0.6547 Remote Similarity NPD6845 Suspended
0.6538 Remote Similarity NPD6868 Approved
0.6535 Remote Similarity NPD5169 Approved
0.6535 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6535 Remote Similarity NPD5135 Approved
0.6529 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6525 Remote Similarity NPD5778 Approved
0.6525 Remote Similarity NPD5779 Approved
0.6518 Remote Similarity NPD6435 Approved
0.6518 Remote Similarity NPD4752 Clinical (unspecified phase)
0.65 Remote Similarity NPD4697 Phase 3
0.6491 Remote Similarity NPD5363 Approved
0.6484 Remote Similarity NPD5127 Approved
0.6471 Remote Similarity NPD7748 Approved
0.6471 Remote Similarity NPD6001 Approved
0.6466 Remote Similarity NPD6903 Approved
0.6466 Remote Similarity NPD7513 Clinical (unspecified phase)
0.646 Remote Similarity NPD5362 Discontinued
0.6457 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6435 Remote Similarity NPD5786 Approved
0.6435 Remote Similarity NPD3618 Phase 1
0.6423 Remote Similarity NPD8074 Phase 3
0.641 Remote Similarity NPD6080 Approved
0.641 Remote Similarity NPD6904 Approved
0.641 Remote Similarity NPD6051 Approved
0.641 Remote Similarity NPD4753 Phase 2
0.641 Remote Similarity NPD6673 Approved
0.6379 Remote Similarity NPD4250 Approved
0.6379 Remote Similarity NPD3573 Approved
0.6379 Remote Similarity NPD7524 Approved
0.6379 Remote Similarity NPD4251 Approved
0.6364 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6357 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6356 Remote Similarity NPD5207 Approved
0.6348 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6339 Remote Similarity NPD5368 Approved
0.6339 Remote Similarity NPD4822 Approved
0.6339 Remote Similarity NPD4820 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581410
ZINC  

Physicochemical Properties

Molecular Weight:  548.23
ALogP:  0.9197
MLogP:  3.33
XLogP:  1.422
# Rotatable Bonds:  17
Polar Surface Area:  155.03
# H-Bond Aceptor:  11
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  39

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs